methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate

C20H16F3NO5 — CID 162535622

IUPACmethyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N(c2ccc(OC)cc2)C(=O)C1(O)C(F)(F)F
InChIInChI=1S/C20H16F3NO5/c1-28-14-10-8-13(9-11-14)24-16(12-6-4-3-5-7-12)15(17(25)29-2)19(27,18(24)26)20(21,22)23/h3-11,27H,1-2H3
InChIKeyDVNHDPDTGPVHEU-UHFFFAOYSA-N
MW407.34 g/mol
LogP2.92
Rot. Bonds4

About methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate

methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 162535622) has the molecular formula C20H16F3NO5 and a molecular weight of 407.34 g/mol. Its IUPAC name is methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID162535622
Molecular FormulaC20H16F3NO5
Molecular Weight407.34 g/mol
Exact Mass407.10
IUPAC Namemethyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N(c2ccc(OC)cc2)C(=O)C1(O)C(F)(F)F
InChIInChI=1S/C20H16F3NO5/c1-28-14-10-8-13(9-11-14)24-16(12-6-4-3-5-7-12)15(17(25)29-2)19(27,18(24)26)20(21,22)23/h3-11,27H,1-2H3
InChIKeyDVNHDPDTGPVHEU-UHFFFAOYSA-N
XLogP2.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 162535622) is methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate is COC(=O)C1=C(c2ccccc2)N(c2ccc(OC)cc2)C(=O)C1(O)C(F)(F)F.
What is the InChIKey of methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is DVNHDPDTGPVHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO5/c1-28-14-10-8-13(9-11-14)24-16(12-6-4-3-5-7-12)15(17(25)29-2)19(27,18(24)26)20(21,22)23/h3-11,27H,1-2H3.
What are the key properties of methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 407.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 162535622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).